On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation
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Publication:5162325
DOI10.4208/cicp.OA-2019-0024zbMath1473.35510OpenAlexW3044403180MaRDI QIDQ5162325
Publication date: 2 November 2021
Published in: Communications in Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.4208/cicp.oa-2019-0024
finite element methodall-electron calculationimaginary time propagationself-consistent field iteration
Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) NLS equations (nonlinear Schrödinger equations) (35Q55)
Related Items (4)
An SAV Method for Imaginary Time Gradient Flow Model in Density Functional Theory ⋮ A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the KohnSham Density Functional Theory ⋮ A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model ⋮ An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
Uses Software
Cites Work
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